Can any body give me source links to the basic formulation of the angle term of Modified Morse Potential, which gives the bond energy due to bond angle bending.
Angle term of the Modified Morse Potential is provided through the below paper.
| Attachment | Size |
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| 2002-Belytschko-Atomic Simulations of nanotube fracture.pdf | 227.6 KB |
Potential function
If you want to model carbon nanotube I suggest the Brenner second generation potential, because it's the most accurate analytical potential and is almost the most accurate in classical MD.
It's called the REBO potential published in 2002 by Brenner et. al. It has followed the work of Brenner in 1990 about vapor deposition.